4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine

C63H40N2S — CID 171601845

IUPAC4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5c(c4)sc4ccccc45)c3)cc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C63H40N2S/c1-4-18-42(19-5-1)62-64-57(40-58(65-62)54-27-16-29-56-61(54)53-26-12-14-28-55(53)63(56,49-21-6-2-7-22-49)50-23-8-3-9-24-50)48-37-46(44-32-31-41-17-10-11-20-43(41)35-44)36-47(38-48)45-33-34-52-51-25-13-15-30-59(51)66-60(52)39-45/h1-40H
InChIKeyBHJDXCUMWYESLE-UHFFFAOYSA-N
MW857.09 g/mol
LogP16.70
Rot. Bonds7

About 4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine

4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine (PubChem CID 171601845) has the molecular formula C63H40N2S and a molecular weight of 857.09 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
PubChem CID171601845
Molecular FormulaC63H40N2S
Molecular Weight857.09 g/mol
Exact Mass856.29
IUPAC Name4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5c(c4)sc4ccccc45)c3)cc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C63H40N2S/c1-4-18-42(19-5-1)62-64-57(40-58(65-62)54-27-16-29-56-61(54)53-26-12-14-28-55(53)63(56,49-21-6-2-7-22-49)50-23-8-3-9-24-50)48-37-46(44-32-31-41-17-10-11-20-43(41)35-44)36-47(38-48)45-33-34-52-51-25-13-15-30-59(51)66-60(52)39-45/h1-40H
InChIKeyBHJDXCUMWYESLE-UHFFFAOYSA-N
XLogP16.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.09
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171582961
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171585547
4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168779837
2-(2-dibenzothiophen-3-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 148966276
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603742
4-(4-dibenzothiophen-1-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603974
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171584076
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 171584688
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidine
CID 171603562
2-naphthalen-2-yl-4-phenyl-6-[3-[7-(9-phenylfluoren-9-yl)dibenzothiophen-3-yl]phenyl]-1,3,5-triazine
CID 162487301
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171603348

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine (CID 171601845) is 4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5c(c4)sc4ccccc45)c3)cc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is BHJDXCUMWYESLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N2S/c1-4-18-42(19-5-1)62-64-57(40-58(65-62)54-27-16-29-56-61(54)53-26-12-14-28-55(53)63(56,49-21-6-2-7-22-49)50-23-8-3-9-24-50)48-37-46(44-32-31-41-17-10-11-20-43(41)35-44)36-47(38-48)45-33-34-52-51-25-13-15-30-59(51)66-60(52)39-45/h1-40H.
What are the key properties of 4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine has a molecular weight of 857.09 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171601845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).